GENERAL INFO

Title: 000164235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -709.590425600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4047 -7.2750 -0.4327 8.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3868 -113.0019 -100.9420 -9.6148 -0.7975 0.0311

JOB |

Energies

Energy Value Units
SCF Done: -709.590415947 Eh
Zero-point correction 0.256425 Eh
Thermal correction to Energy 0.272581 Eh
Thermal correction to Enthalpy 0.273525 Eh
Thermal correction to Gibbs Free Energy 0.213590 Eh
Sum of electronic and zero-point Energies -709.333991 Eh
Sum of electronic and thermal Energies -709.317835 Eh
Sum of electronic and thermal Enthalpies -709.316890 Eh
Sum of electronic and thermal Free Energies -709.376826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 -7.6304 -0.4250 8.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8999 -116.4516 -100.9526 -6.9711 -0.5468 -0.0185

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